ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate

C13H16FNO3 — CID 13276226

IUPACethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)C(N)/C(=C/F)c1cccc(OC)c1
InChIInChI=1S/C13H16FNO3/c1-3-18-13(16)12(15)11(8-14)9-5-4-6-10(7-9)17-2/h4-8,12H,3,15H2,1-2H3/b11-8+
InChIKeyMQBPJCMBGWJQJS-DHZHZOJOSA-N
MW253.27 g/mol
LogP1.90
Rot. Bonds5

About ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate

ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate (PubChem CID 13276226) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
PubChem CID13276226
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)C(N)/C(=C/F)c1cccc(OC)c1
InChIInChI=1S/C13H16FNO3/c1-3-18-13(16)12(15)11(8-14)9-5-4-6-10(7-9)17-2/h4-8,12H,3,15H2,1-2H3/b11-8+
InChIKeyMQBPJCMBGWJQJS-DHZHZOJOSA-N
XLogP1.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
CID 54128036
3-amino-1-(3-methoxyphenyl)hexan-1-one
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2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
CID 3577559
(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-en-1-ol
CID 13320085
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate
CID 172805564
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CID 142960753

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate?
The IUPAC name of ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate (CID 13276226) is ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate is CCOC(=O)C(N)/C(=C/F)c1cccc(OC)c1.
What is the InChIKey of ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate?
The InChIKey is MQBPJCMBGWJQJS-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-18-13(16)12(15)11(8-14)9-5-4-6-10(7-9)17-2/h4-8,12H,3,15H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate?
ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate has a molecular weight of 253.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate is sourced from PubChem (CID 13276226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).